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Molecule
Adiponitrile
CAS: 111-69-3 · C6H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-69-3
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
111-69-3
SMILES
N#CCCCCC#N
InChI Key
BTGRAWJCKBQKAO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
Names and Synonyms
- Adiponitrile Common Name
- Hexanedinitrile Synonym
- Adiponitrile Synonym
- Adipic acid dinitrile Synonym
- 1,4-Dicyanobutane Synonym
- Adipodinitrile Synonym
- Adipic acid nitrile Synonym
- Adipic dinitrile Synonym
- NSC 7617 Synonym
- Butanedicarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9676 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adiponitrile | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTGRAWJCKBQKAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1-3 °C | CAS Common Chemistry |
| Name | Adiponitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.59396 | RDKit |
| 1.594 | RDKit | |
| Molar Refractivity | 29.69399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 108.06874825599999 g/mol | RDKit |
| Boiling Point | 295 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 108.14 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
